Chemical Properties of 1-Butanone, 4-chloro-1-(4-fluorophenyl)- (CAS 3874-54-2)

InChI

InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2

InChI Key

HXAOUYGZEOZTJO-UHFFFAOYSA-N

Formula

C10H10ClFO

SMILES

O=C(CCCCl)c1ccc(F)cc1

Molecular Weight¹

200.64

CAS

3874-54-2

Other Names

• 3-(4-Fluorobenzoyl)propyl chloride
• 3-(p-Fluorobenzoyl)propyl chloride
• 3-Chloro-4'-fluorobutyrophenone
• 3-Chloropropyl 4'-fluorophenyl ketone
• 3-Chloropropyl 4-fluorophenyl ketone
• 4'-Fluoro-4-chlorobutyrophenone
• 4-(4-Fluorophenyl)-4-oxobutyl chloride
• 4-(p-Fluorophenyl)-4-oxobutyl chloride
• 4-Chloro-4'-fluorobutyrophenone
• 4-Chloro-p-fluorobutyrophenone
• 4-Fluorobenzoylpropyl chloride
• Butyrophenone, 4-chloro-4'-fluoro-
• NSC 87082
• p-Fluoro-4-chlorobutyrophenone
• p-Fluoro-«gamma»-chlorobutyrophenone
• p-Fluoro-«omega»-chlorobutyrophenone
• p-Fluorobenzoylpropyl chloride
• «gamma»-Chloro-4-fluorobutyrophenone
• «gamma»-Chloro-p-fluorobutyrophenone
• «omega»-Chloro-4-fluorobutyrophenone
• «omega»-Chloro-p-fluorobutyrophenone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.44; 418.03]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			5.33000e-01
Coefficient B			8.06000e-01
Coefficient C			-5.02460e-04
Coefficient D			1.13960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.44	J/mol×K	273.00	Calculated Property
Cp,gas	227.84	J/mol×K	353.78	Calculated Property
Cp,gas	265.25	J/mol×K	434.56	Calculated Property
Cp,gas	298.05	J/mol×K	515.33	Calculated Property
Cp,gas	326.59	J/mol×K	596.11	Calculated Property
Cp,gas	351.23	J/mol×K	676.89	Calculated Property
Cp,gas	372.34	J/mol×K	757.67	Calculated Property
Cp,gas	390.27	J/mol×K	838.44	Calculated Property
Cp,gas	405.38	J/mol×K	919.22	Calculated Property
Cp,gas	418.03	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanone, 4-chloro-1-(4-fluorophenyl)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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